[molpro-user] calculation of electronic kinetic energy and potential energy for a molecule.

[ankur gupta]

Hello Sabrina,
I am also new to molpro. I also had some doubt whether the variable
'energy' is set during execution of the program or it is the name of the
variable itself to calculate the total electronic energy of the molecule.
But the general expression to assign an expectation value to a variable is
*'variablename(i)=genericname'*  where the generic name can take *ov, ekin,
pot, qm,  *and so on. Actually, I was not including the expression, '
*gexpec,ekin,pot*' in the input file, that's why I was getting some error.
I was also wondering whether POT includes internuclear repulsions or not.
Thanks for your interest in the problem.

Ankur

On Tue, Dec 9, 2014 at 4:39 PM, Sabrina Kemmerer <
sabrina.kemmerer at chemie.uni-marburg.de> wrote:

>  Hello Ankur,
> I am new to molpro, but if I understand the manual right, there is a
> little difference between the variable ENERGY and the variables EKIN and
> POT.
> ENERGY is "set during execution of the program", while EKIN and POT are
> "variables names for properties are the same as used on the EXPEC input
> cards".
> "By default, only the dipole moments are computed and defined. The values
> of other properties
> are only stored in variables if they are requested by EXPEC cards."
> Maybe that is of help for you.
>
> Sabrina
>
>
> On 12/08/2014 01:00 PM, ankur gupta wrote:
>
>   Dear MOLPRO forum,
>
>  I have an input file to calculate total electronic energy (including
> internuclear repulsion) for a certain molecule at different geometries
> where I am varying a single parameter of the molecule to get different
> geometries. The input is as follows,
>
> hf
> {multi;occ,3,3;closed,0,0;
> wf,3,1,1;state,3;
> wf,3,2,1;state,3;
> orbital,2140.2;print,civector,orbitals}
> do i=1,#a
> a2=180.0-a(i)
> {multi;occ,3,3;closed,0,0;
> wf,3,1,1;state,3;
> wf,3,2,1;state,3;
> orbital,2140.2}
> e1(i)=energy(1)
> e2(i)=energy(2)
> e3(i)=energy(3)
> e4(i)=energy(4)
> e5(i)=energy(5)
> e6(i)=energy(6)
> end do
> table,a,e1,e2,e3,e4,e5,e6
>
>  Now, instead of calculating total energy, I would like to calculate
> kinetic and potential energy separately and print them in the form of a
> table. I have tried using 'ekin' for kinetic energy and 'pot' for potential
> energy in place of 'energy' but that is not working. Maybe some
> additional/correct keyword is needed in the input file. Please help. Thanks
> in advance.
>
>  Ankur
>
>
>
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